Staff Profile:Dr Kenneth Shankland

Name:

Dr Kenneth Shankland

Job Title:

Associate Professor

Responsibilities:

Director of Pharmaceutics & Pharmaceutical Chemistry, REF Impact Case Studies for Pharmacy

Areas of Interest:

Kenneth's main scientific interests lie in the area of structures and transformations in pharmaceutical materials and he is heavily involved in software development for crystallographic analysis of these and other systems. His work with Prof. Bill David of the STFC Rutherford Lab on the subject of global optimisation strategies for the structure determination of molecular materials from powder diffraction data led to the publication of several key papers in the field and ultimately to the production of the DASH software package. DASH is marketed to both academic and industrial users by the Cambridge Crystallographic Data Centre.

His underlying interest in the use of computing methodologies to further this work has seen particular utility in the development of highly parallelised versions of DASH and other closely-related codes that run on distributed computing systems, including cloud services. He is an expert user of the CAF's D8 powder diffractometers and a regular user of diffraction beamlines at central facilities.

He is a member of the IUCr Commission on Powder Diffraction and the IUCr Sub-Committee on the Union Calendar. He has written a chapter on powder diffraction for the forthcoming IUCr International Tables Volume H.

He currently has two PhD students and two post-doctoral research assistants working in the area of structure determination and quantitative phase analysis, on materials as diverse as pharmaceuticals, foodstuffs and frameworks. He has an h-index of 32, and 4 of his 128 scientific publications have been cited more than 100 times.

Research groups / Centres:

Publications:

Y

Jump to: 2018 | 2017 | 2016 | 2015 | 2014 | 2013 | 2012 | 2011 | 2010 | 2009 | 2008 | 2007

Number of items: 54.

2018

• Cobb, A. J. A., Dell’Isola, A., Abdulsattar, B. O., McLachlan, M. M. W., Neuman, B. W., Müller, C., Shankland, K., Al-Mulla, H. M. N., Binks, A. W. D. and Elvidge, W. (2018) Synthesis and antiviral activity of novel spirocyclic nucleosides. New Journal of Chemistry, 42 (22). pp. 18363-18380. ISSN 1144-0546 doi: https://doi.org/10.1039/c8nj02777c
• Gadd, A. J. R., Castelletto, V., Kabova, E., Shankland, K., Perrie, Y., Hamley, I., Cobb, A. J. A., Greco, F. and Edwards, A. D. (2018) High potency of lipid conjugated TLR7 agonist requires nanoparticulate or liposomal formulation. European Journal of Pharmaceutical Sciences, 123. pp. 268-276. ISSN 0928-0987 doi: https://doi.org/10.1016/j.ejps.2018.07.048
• Nicholls, D., Shankland, K., Spillman, M. and Elleman, C. (2018) Rietveld-based quantitative phase analysis of sugars in confectionery. Food Analytical Methods, 11 (10). pp. 2673-2681. ISSN 1936-976X doi: https://doi.org/10.1007/s12161-018-1243-9
• Kabova, E. A., Blundell, C. D. and Shankland, K. (2018) Pushing the limits of molecular crystal structure determination from powder diffraction data in high-throughput chemical environments. Journal of Pharmaceutical Sciences, 107 (8). pp. 2042-2047. ISSN 0022-3549 doi: https://doi.org/10.1016/j.xphs.2018.04.010
• Nillson Lill, S. O., Widdifield, C. M., Pettersen, A., Ankarberg, A. S., Lindkvist, M., Aldred, P., Gracin, S., Shankland, N., Shankland, K., Schantz, S. and Emsley, L. (2018) Elucidating an amorphous form stabilization mechanism of tenapanor hydrochloride: crystal structure analysis using Xray diffraction, NMR crystallography and molecular modelling. Molecular Pharmaceutics, 15 (4). pp. 1476-1487. ISSN 1543-8392 doi: https://doi.org/10.1021/acs.molpharmaceut.7b01047
• Parker, J. K., Lignou, S., Shankland, K., Kurwie, P., Griffiths, H. D. and Baines, D. A. (2018) Development of a technology for reducing polycyclic aromatic hydrocarbons in smoked food and smoked ingredients. Journal of Agricultural and Food Chemistry, 66 (10). pp. 2449-2458. ISSN 0021-8561 doi: https://doi.org/10.1021/acs.jafc.6b05399

2017

• Kabova, E. A., Cole, J. C., Korb, O., Williams, A. C. and Shankland, K. (2017) Improved crystal structure solution from powder diffraction data by the use of conformational information. Journal of Applied Crystallography, 50. pp. 1421-1427. ISSN 0021-8898 doi: https://doi.org/10.1107/S1600576717012596
• Kabova, E. A., Cole, J. C., Korb, O., López-Ibáñez, M., Williams, A. and Shankland, K. (2017) Improved performance of crystal structure solution from powder diffraction data through parameter tuning of a simulated annealing algorithm. Journal of Applied Crystallography, 50. pp. 1411-1420. ISSN 0021-8898 doi: https://doi.org/10.1107/S1600576717012602
• Ravishankar, D., Salamah, M., Attina, A., Pothi, R., Vallance, T. M., Javed, M., Williams, H. F., Alzahrani, E. M. S., Kabova, E., Vaiyapuri, R., Shankland, K., Gibbins, J., Strohfeldt, K., Greco, F., Osborn, H. M. I. and Vaiyapuri, S. (2017) Ruthenium-conjugated chrysin analogues modulate platelet activity, thrombus formation and haemostasis with enhanced efficacy. Scientific Reports, 7. 5738. ISSN 2045-2322 doi: https://doi.org/10.1038/s41598-017-05936-3

2016

• Al-Ani, W., Shankland, K. and Cobb, A. J. A. (2016) Asymmetric organocatalytic synthesis of cyclopentane γ-nitroketones. Synlett, 27 (1). pp. 17-20. ISSN 0936-5214 doi: https://doi.org/10.1055/s-0035-1560504

2015

• Spillman, M. J., Shankland, K., Williams, A. C. and Cole, J. C. (2015) CDASH: a cloud-enabled program for structure solution from powder diffraction data. Journal of Applied Crystallography, 48 (6). pp. 2033-2039. ISSN 0021-8898 doi: https://doi.org/10.1107/S160057671502049X
• Aitken, L. S., Hammond, L. E., Sundaram, R., Shankland, K., Brown, G. D. and Cobb, A. J. A. (2015) Asymmetric cyclopropanation of conjugated cyanosulfones using a novel cupreine organocatalyst: rapid access to d3-amino acids. Chemical Communications, 51 (70). pp. 13558-13561. ISSN 1359-7345 doi: https://doi.org/10.1039/c5cc05158d
• Warzecha, M., Calvo-Castro, J., Kennedy, A. R., Macpherson, A. N., Shankland, K., Shankland, N., McLean, A. J. and McHugh, C. J. (2015) Detection of nitroaromatic vapours with diketopyrrolopyrrole thin films: exploring the role of structural order and morphology on thin film properties and fluorescence quenching efficiency. Chemical Communications, 51 (6). pp. 1143-1146. ISSN 1359-7345 doi: https://doi.org/10.1039/c4cc08468c

2014

• Dell'Isola, A., McLachlan, M. M. W., Neuman, B. W., Al-Mullah, H. M. N., Binks, A. W. D., Elvidge, W., Shankland, K. and Cobb, A. J. A. (2014) Synthesis and antiviral properties of spirocyclic [1,2,3]-triazolooxazine nucleosides. Chemistry- A European Journal, 20 (37). pp. 11685-11689. ISSN 0947-6539 doi: https://doi.org/10.1002/chem.201403560
• Arlin, J.-B., Bhardwaj, R. M., Johnston, A., Miller, G. J., Bardin, J., MacDougall, F., Fernandes, P., Shankland, K., David, W. I. F. and Florence, A. J. (2014) Structure and stability of two polymorphs of creatine and its monohydrate. Crystengcomm, 16 (35). pp. 8197-8204. ISSN 1466-8033 doi: https://doi.org/10.1039/c4ce00508b
• Mazzeo, P. P., Maini, L., Petrolati, A., Fattori, V., Shankland, K. and Braga, D. (2014) Phosphorescence quantum yield enhanced by intermolecular hydrogen bonds in Cu4I4 clusters in the solid state. Dalton Transactions, 43 (25). pp. 9448-9455. ISSN 1364-5447 doi: https://doi.org/10.1039/c4dt00218k

2013

• Buist, A.R., Kennedy, A.R., Shankland, K., Shankland, N. and Spillman, M. (2013) Salt forms of Amides: protonation and polymorphism of Carbamazepine and Cytenamide. Crystal Growth & Design, 13 (11). pp. 5121-5127. ISSN 1528-7483 doi: https://doi.org/10.1021/cg401341y
• Majumder, M., Buckton, G., Rawlinson, C. F., Williams, A. C., Spillman, M. J., Pidcok, E. and Shankland, K. (2013) Application of hydrogen-bond propensity calculations to an indomethacin–nicotinamide (1:1) co-crystal. CrystEngComm, 15. pp. 4041-4044. ISSN 1466-8033 doi: https://doi.org/10.1039/c3ce40367j
• Rajkumar, S., Shankland, K., Goodman, J. M. and Cobb, A. J.A. (2013) Organocatalytic domino reaction of cyanosulfones: access to complex cyclohexane systems with quaternary carbon centers. Organic Letters, 15 (6). pp. 1386-1389. ISSN 1523-7060 doi: https://doi.org/10.1021/ol400356k
• Smart, P., Mason, C. A., Loader, J. R., Meijer, A. J. H. M., Florence, A. J., Shankland, K., Fletcher, A. J., Thompson, S. P., Brunelli, M., Hill, A. H. and Brammer, L. (2013) Zipping and unzipping of a paddlewheel metal-organic framework to enable two-step synthetic and structural transformation. Chemistry- A European Journal, 19 (11). pp. 3552-3557. ISSN 1521-3765 doi: https://doi.org/10.1002/chem.201204492
• Shankland, K., Spillman, M. J., Kabova, E. A., Edgeley, D. S. and Shankland, N. (2013) The principles underlying the use of powder diffraction data in solving pharmaceutical crystal structures. Acta Crystallographica Section C - Crystal Structure Communications, 69 (11). pp. 1251-1259. ISSN 1600-5759 doi: https://doi.org/10.1107/S0108270113028643

2012

• Rajkumar, S., Shankland, K., Brown, G. D. and Cobb, A. (2012) Organocatalytic enantioselective construction of nitrocyclohexanes containing multiple chiral centres via a cascade reaction. Chemical Science, 3. pp. 584-588. ISSN 1478-6524 doi: https://doi.org/10.1039/C1SC00592H
• Arlin, J.-B., Kennedy, A. R. and Shankland, K. (2012) Magnesium, calcium and strontium salts of phenylacetic acid. Acta Crystallographica Section C Crystal Structure Communications, 68. M29-M33. ISSN 0108-2701 doi: https://doi.org/10.1107/S0108270111055284

2011

• Majumder, M., Buckton, G., Rawlinson-Malone, C., Williams, A. C., Spillman, M. J., Shankland, N. and Shankland, K. (2011) A carbamazepine-indomethacin (1 : 1) cocrystal produced by milling. Crystengcomm, 13 (21). pp. 6327-6328. ISSN 1466-8033 doi: https://doi.org/10.1039/c1ce05650f
• Thomas, L. H., Craig, G. A., Gutmann, M. J., Parkin, A., Shankland, K. and Wilson, C. C. (2011) Conformational polymorphism of the molecular complex of 3-fluorobenzoic acid with 4-acetylpyridine. CrystEngComm, 13 (10). pp. 3349-3354. ISSN 1466-8033 doi: https://doi.org/10.1039/c1ce05139c
• Majumder, M., Buckton, G., Rawlinson-Malone, C., Williams, A., Spillman, M., Shankland, N. and Shankland, K. (2011) A carbamazepine-indomethacin (1:1) cocrystal produced by milling. Crystengcomm, 13 (21). pp. 6327-6328. ISSN 1466-8033 doi: https://doi.org/10.1039/c1ce05650f

2010

• Nodes, W. J., Shankland, K., Rajkumar, S. and Cobb, A. J. A. (2010) Asymmetric phase-transfer-catalyzed synthesis of five-membered cyclic gamma-Amino acid precursors. Synlett, 2010 (20). pp. 3011-3014. ISSN 1437-2096 doi: https://doi.org/10.1055/s-0030-1259050
• Shankland, K., Markvardsen, A. J., Rowlatt, C., Shankland, N. and David, W. I. F. (2010) A benchmark method for global optimization problems in structure determination from powder diffraction data. Journal of Applied Crystallography, 43 (3). pp. 401-406. ISSN 0021-8898 doi: https://doi.org/10.1107/S0021889810008113
• Billinge, S. , Dykhne, T., Juhas, P., Bozin, E., Taylor, R., Florence, A. and Shankland, K. (2010) Characterisation of amorphous and nanocrystalline molecular materials by total scattering. Crystengcomm, 12 (5). pp. 1366-1368. ISSN 1466-8033 doi: https://doi.org/10.1039/b915453a
• Oswald, I. D. H., Lennie, A. R., Pulham, C. R. and Shankland, K. (2010) High-pressure structural studies of the pharmaceutical, chlorothiazide. Crystengcomm, 12 (9). pp. 2533-2540. ISSN 1466-8033 doi: https://doi.org/10.1039/c001355b
• Markvardsen, A. J., Puphaiboon, K., Arjeneh, M., Shankland, K., Guest, H. L., Griffin, T. A. N., Badham, D. R. and Flannery, D. W. (2010) Jpowder: a Java-based program for the display and examination of powder diffraction data. Journal of Applied Crystallography, 43 (6). pp. 1532-1534. ISSN 1600-5767 doi: https://doi.org/10.1107/S0021889810041543
• Minguez Espallargas, G., van de Streek, J., Fernandes, P., Florence, A. J., Brunelli, M., Shankland, K. and Brammer, L. (2010) Mechanistic insights into a gas–solid reaction in molecular crystals: the role of hydrogen bonding. Angewandte Chemie International Edition, 49 (47). pp. 8892-8896. ISSN 1433-7851 doi: https://doi.org/10.1002/anie.201003265

2009

• Parker, S. F., Refson, K., Tavender, S. M., Albers, P., Hannebauer, B., Janik, M., Muller, A., Martens, J., Watzke, M., Shankland, K., Leech, C. and Offermanns, H. (2009) Vibrational spectroscopy of a compound with a CS7 ring. Journal of Raman Spectroscopy, 40 (6). pp. 703-708. ISSN 0377-0486 doi: https://doi.org/10.1002/jrs.2270
• Griffin, T. A. N., Shankland, K., van de Streek, J. V. and Cole, J. (2009) GDASH: a grid-enabled program for structure solution from powder diffraction data. Journal of Applied Crystallography, 42 (2). pp. 356-359. ISSN 0021-8898 doi: https://doi.org/10.1107/S0021889809006840
• Martins, D. M. S., Middlemiss, D. S., Pulham, C. R., Wilson, C. C., Weller, M. T., Henry, P. F., Shankland, N., Shankland, K., Marshall, W. G., Ibberson, R. M., Knight, K., Moggach, S., Brunelli, M. and Morrison, C. A. (2009) Temperature- and Pressure-induced Proton Transfer in the 1:1 Adduct Formed between Squaric Acid and 4,4 '-Bipyridine. Journal of the American Chemical Society, 131 (11). pp. 3884-3893. ISSN 0002-7863 doi: https://doi.org/10.1021/ja8082973
• Griffin, T. A. N., Shankland, K., van de Streek, J. V. and Cole, J. (2009) MDASH: a multi-core-enabled program for structure solution from powder diffraction data. Journal of Applied Crystallography, 42 (2). pp. 360-361. ISSN 0021-8898 doi: https://doi.org/10.1107/S0021889809006852
• Espallargas, G. M., Zordan, F., Marin, L. A., Adams, H., Shankland, K., van de Streek, J. and Brammer, L. (2009) Rational modification of the hierarchy of intermolecular interactions in molecular crystal structures by using tunable halogen bonds. Chemistry - A European Journal, 15 (31). pp. 7554-7568. ISSN 0947-6539 doi: https://doi.org/10.1002/chem.200900410

2008

• Johnston, A., Florence, A. J., Fabianni, F. J. A., Shankland, K., Bedford, C. T. and Bardin, J. (2008) Cytenamide trifluoroacetic acid solvate. Acta Crystallographica Section E: Structure Reports Online, 64 (7). o1215-o1216. ISSN 1600-5368 doi: https://doi.org/10.1107/S1600536808016577
• Johnston, A., Florence, A. J., Fabbiani, F. J. A., Shankland, K. and Bedford, C. T. (2008) Cytenamide-1,4-dioxane (2/1). Acta Crystallographica Section E: Structure Reports Online, 64 (7). o1345-o1346. ISSN 1600-5368 doi: https://doi.org/10.1107/S1600536808018709
• Johnston, A., Florence, A. J., Fabbiani, F. J. A., Shankland, K. and Bedford, C. T. (2008) Cytenamide-butyric acid (1/1). Acta Crystallographica Section E: Structure Reports Online, 64 (7). o1295-o1296. ISSN 1600-5368 doi: https://doi.org/10.1107/S1600536808018059
• Johnston, A., Florence, A. J., Fabianni, F. J. A., Shankland, K. and Bedford, C. T. (2008) Cytenamide acetic acid solvate. Acta Crystallographica Section E: Structure Reports Online, 64 (6). o1175. ISSN 1600-5368 doi: https://doi.org/10.1107/S160053680801550X
• Fernandes, P., Florence, A. J., Fabbiani, F., David, W. I. F. and Shankland, K. (2008) Urea-N,N-dimethylacetamide (1/1). Acta Crystallographica Section E: Structure Reports Online, 64 (2). o355. ISSN 1600-5368 doi: https://doi.org/10.1107/S1600536807067232
• David, W. I. F. and Shankland, K. (2008) Structure determination from powder diffraction data. Acta Crystallographica Section A, 64 (1). pp. 52-64. ISSN 0108-7673 doi: https://doi.org/10.1107/S0108767307064252
• Leech, C.K., Fabbiani, F.P.A., Shankland, K., David, W.I.F. and Ibberson, R.M. (2008) Accurate molecular structures of chlorothiazide and hydrochlorothiazide by joint refinement against powder neutron and X-ray diffraction data. Acta Crystallographica Section B, 64 (1). pp. 101-107. ISSN 0108-7681 doi: https://doi.org/10.1107/S010876810705687X
• Mohamed, S., Barnett, S.A., Tocher, D.A., Price, S.L., Shankland, K. and Leech, C.K. (2008) Discovery of three polymorphs of 7-fluoroisatin reveals challenges in using computational crystal structure prediction as a complement to experimental screening. Crystengcomm, 10 (4). pp. 399-404. ISSN 1466-8033 doi: https://doi.org/10.1039/b714566g
• Markvardsen, A.J., Shankland, K., David, W.I.F., Johnston, J.C., Ibberson, R.M., Tucker, M., Nowell, H. and Griffin, T. (2008) ExtSym: a program to aid space-group determination from powder diffraction data. Journal of Applied Crystallography, 41 (6). pp. 1177-1181. ISSN 0021-8898 doi: https://doi.org/10.1107/S0021889808031087
• Torrisi, A., Leech, C.K., Shankland, K., David, W.I.F., Ibberson, R.M., Benet-Buchholz, J., Boese, R., Leslie, M., Catlow, C.R.A. and Price, S.L. (2008) Solid phases of cyclopentane: combined experimental and simulation study. Journal of Physical Chemistry, 112 (12). pp. 3746-3758. ISSN 1520-6106 doi: https://doi.org/10.1021/jp710017y
• David, W.I.F. and Shankland, K. (2008) Structure determination from powder diffraction data. Acta Crystallographica Section A, 64 (1). pp. 52-64. ISSN 0108-7673 doi: https://doi.org/10.1107/S0108767307064252
• Moreno-Fuquen, R., Valderrama-N, J., Shankland, K., Fabbiani, F.P.A. and Markvardsen, A.J. (2008) Three-centre hydrogen bonds in triphenylphosphine oxide-hydroquinone (1/1). Acta Crystallographica Section E, 64 (2). O367-U1679 . ISSN 1600-5368 doi: https://doi.org/10.1107/S1600536807067414
• Florence, A.J., Bedford, C.T., Fabbiani, F.P.A., Shankland, K., Gelbrich, T., Hursthouse, M.B., Shankland, N., Johnston, A. and Fernandes, P. (2008) Two-dimensional similarity between forms I and II of cytenamide, a carbamazepine analogue. Crystengcomm, 10 (7). pp. 811-813. ISSN 1466-8033 doi: https://doi.org/10.1039/b719717a
• Florence, A.J., Shankland, K., Gelbrich, T., Hursthouse, M.B., Shankland, N., Johnston, A., Fernandes, P. and Leech, C.K. (2008) A catemer-to-dimer structural transformation in cyheptamide. Crystengcomm, 10 (1). pp. 26-28. ISSN 1466-8033 doi: https://doi.org/10.1039/b712547j
• Janbon, S., Davey, R.J. and Shankland, K. (2008) The crystal structure of a metastable polymorph of para-azoxyanisole. Crystengcomm, 10 (3). pp. 279-282. ISSN 1466-8033 doi: https://doi.org/10.1039/b715934j
• Fernandes, P., Shankland, K., David, W.I.F., Markvardsen, A.J., Florence, A.J., Shankland, N. and Leech, C.K. (2008) A differential thermal expansion approach to crystal structure determination from powder diffraction data. Journal of Applied Crystallography , 41 (6). pp. 1089-1094. ISSN 0021-8898 doi: https://doi.org/10.1107/S0021889808030872

2007

• Fernandes, P., Bardin, J., Johnston, A., Florence, A. J., Leech, C. K., David, W. I. F. and Shankland, K. (2007) Carbamazepine trifluoroacetic acid solvate. Acta Crystallographica Section E: Structure Reports Online, 63 (11). o4269. ISSN 1600-5368 doi: https://doi.org/10.1107/S1600536807045333

This list was generated on Mon May 20 10:26:32 2019 UTC.

• Books: Co-editor of "Structure Determination from Powder Diffraction Data" International Union of Crystallography Monographs on Crystallography, 13. More than 1000 copies sold. 

Kenneth is a co-director of the "Power of Powder Diffraction" Crystallography Course at Erice in June 2011.